ChemSpider 2D Image | (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID | C12H14N2O3S

(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID

  • Molecular FormulaC12H14N2O3S
  • Average mass266.316 Da
  • Monoisotopic mass266.072510 Da
  • ChemSpider ID394263

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
(2R)-1H-Indol-3-yl[(2-sulfanylethoxy)amino]acetic acid [ACD/IUPAC Name]
(2R)-1H-Indol-3-yl[(2-sulfanylethoxy)amino]essigsäure [German] [ACD/IUPAC Name]
1H-Indole-3-acetic acid, α-[(2-mercaptoethoxy)amino]-, (αR)- [ACD/Index Name]
Acide (2R)-1H-indol-3-yl[(2-sulfanyléthoxy)amino]acétique [French] [ACD/IUPAC Name]
(2R)-2-(1H-indol-3-yl)-2-[(2-sulfanylethoxy)amino]acetic acid
(R)-1H-indol-3-yl[(2-sulfanylethoxy)amino]acetic acid

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LI7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 500.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.7±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.62
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 192.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-009  (Modified Grain method)
    Subcooled liquid VP: 4.02E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2762
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12745 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -13.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.4676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8491  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6308
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.36E-005 Pa (4.02E-007 mm Hg)
  Log Koa (Koawin est  ): 15.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.056 
       Octanol/air (Koa) model:  375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.669 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.7191 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.163 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2474
      Log Koc:  3.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+012  hours   (8.827E+010 days)
    Half-Life from Model Lake : 2.311E+013  hours   (9.63E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.62e-008       0.805        1000       
   Water     29.8            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr

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